| Common Name |
(E)-2,4,4-Trihydroxychalcone
| Description |
(E)-2,4,4-Trihydroxychalcone is found in herbs and spices. (E)-2,4,4-Trihydroxychalcone is a constituent of Glycyrrhiza glabra (licorice) roots.(E)-2,4,4-Trihydroxychalcone belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29462 ((E)-2,4,4'-Trihydroxychalcone)
| Synonyms |
Not Available
| Chemical Formlia |
C15H12O4
| Average Molecliar Weight |
256.2534
| Monoisotopic Molecliar Weight |
256.073558872
| IUPAC Name |
(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
| Traditional Name |
(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
| CAS Registry Number |
Not Available
| SMILES |
OC1=CC=C(C=C1)C(=O)C=CC1=CC=C(O)C=C1O
| InChI Identifier |
InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H/b8-4+
| InChI Key |
VDYSHUXENHRSOO-XBXARRHUSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2- and C6-positions.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Linear 1,3-diarylpropanoids
| Direct Parent |
Retrochalcones
| Alternative Parents |
Cinnamylphenols
Hydroxycinnamic acids and derivatives
Styrenes
Resorcinols
Benzoyl derivatives
Aryl ketones
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Enones
Acryloyl compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Retrochalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Benzoyl
Resorcinol
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.057 mg/mLALOGPS
logP3ALOGPS
logP2.98ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity72.82 m3·mol-1ChemAxon
Polarizability26.65 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000583
| KNApSAcK ID |
Not Available
| Chemspider ID |
4479640
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29462
| Metagene Link |
HMDB29462
| METLIN ID |
Not Available
| PubChem Compound |
5322052
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Argipressin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 10490887
